Gaussian 09 GINC-KIMIK2031 CBGUSER 000222488 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.64519999999987 0 1 AuxInfo=1/0/N:15,16,13,14,12,11,10,7,5,8,6,9,1,3,4,2/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:33ClSO1O1CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;;s7;s2s6;s8s9;s6;s8s11;s5;s5;s7;s7;s5;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3702.inp" -scrdir="/scratch/" chk=000222488.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 5 5 6 6 7 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 9 6 13 14 17 9 11 8 15 16 18 10 12 10 19 12 20 21 22 23 24 25 26 27 28 29 30 31 32 33 2.1255 1.4302 1.431 1.7055 1.5199 1.5329 1.5336 1.1269 1.4033 1.4113 1.5169 1.5331 1.5333 1.1217 1.3927 1.4087 1.4106 1.0993 1.389 1.0915 1.092 1.0948 1.097 1.099 1.0965 1.0976 1.095 1.0963 1.0959 1.0961 1.0958 1.0961 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 3 3 4 6 6 6 13 13 14 5 5 9 8 8 8 15 15 16 7 7 10 2 2 6 8 8 9 6 6 12 8 8 11 5 5 5 22 22 23 5 5 5 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 9 4 9 9 13 14 17 14 17 17 9 11 11 15 16 18 16 18 18 10 12 12 6 10 10 9 19 19 12 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 104.0846 104.4526 99.3486 120.8177 113.5476 111.3905 109.0625 110.9489 111.0975 111.6429 107.7553 106.2769 123.4465 118.357 118.1876 110.4738 110.5338 108.7366 111.3763 107.8064 107.7994 121.3251 120.1875 118.4869 124.3032 115.5793 120.1097 121.333 119.0668 119.6001 121.3958 119.0478 119.5561 120.4851 119.7781 119.7367 112.4054 110.7904 111.4582 107.4258 107.5889 106.9118 111.3522 110.4768 112.6111 107.1169 107.9236 107.1079 112.155 111.1423 111.4341 107.0361 107.2387 107.5828 111.4481 111.0869 112.1278 107.5747 107.3609 106.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 1 1 3 3 4 4 13 13 14 14 17 17 6 6 6 14 14 14 17 17 17 6 6 6 13 13 13 17 17 17 5 5 11 11 5 5 9 9 15 15 16 16 18 18 8 8 8 16 16 16 18 18 18 8 8 8 15 15 15 18 18 18 7 7 12 12 7 7 10 10 2 2 6 6 6 6 20 20 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 11 11 11 11 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 6 10 6 10 6 10 9 11 9 11 9 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 10 2 10 12 20 12 20 10 12 10 12 10 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 19 9 19 11 21 11 21 8 19 8 19 8 21 8 21 75.5642 -103.4204 -34.36 146.6553 -174.7942 6.2212 -105.6876 73.2068 130.9366 -50.169 12.942 -168.1636 -61.801 177.9991 59.0801 61.161 -59.0389 -177.9579 177.4995 57.2997 -61.6193 -54.1818 -173.0836 67.2014 -176.0624 65.0358 -54.6792 66.7028 -52.199 -171.914 0.2919 179.2332 -178.6042 0.337 -179.3618 0.4247 -0.4084 179.378 61.979 -117.7455 -61.7531 118.5224 -179.9003 0.3752 -65.4518 174.7714 54.7868 57.7926 -61.9842 178.0312 175.8596 56.0828 -63.9018 -55.0558 -175.0022 65.3306 -178.266 61.7876 -57.8796 63.6628 -56.2837 -175.9508 179.9238 -0.0644 -0.3471 179.6647 -179.9901 0.143 0.2776 -179.5893 179.0682 -0.9436 0.0378 -179.974 0.1015 179.9684 -179.6839 0.183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 46745 LenC2= 8697 LenP2D= 27495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.31D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00308 0.00327 0.00333 0.00346 0.00540 0.01207 0.01459 0.01650 0.01955 0.01987 0.02045 0.02072 0.02093 0.02132 0.02151 0.03932 0.04105 0.04823 0.04972 0.05404 0.05406 0.05434 0.05450 0.05563 0.05566 0.05626 0.05648 0.05708 0.05739 0.09791 0.13650 0.14281 0.15066 0.15611 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16020 0.16086 0.16126 0.16204 0.16312 0.16947 0.18059 0.18237 0.21910 0.22919 0.24088 0.24934 0.24992 0.25000 0.25041 0.25439 0.28764 0.29084 0.29137 0.29202 0.30409 0.30847 0.31000 0.31765 0.32223 0.33751 0.33803 0.33957 0.34033 0.34071 0.34097 0.34104 0.34119 0.34130 0.34146 0.34186 0.34335 0.34344 0.34586 0.34662 0.36964 0.40946 0.42462 0.44268 0.45921 0.47312 0.52801 0.72635 1.05146 RFO step: Lambda=-2.95782871D-07. 1 2 0.00136660 0.00000091 0.00000060 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4.60606 3.05940 3.05825 3.60190 2.89564 2.93207 2.93363 2.08502 2.66724 2.68867 2.89092 2.93263 2.93331 2.09495 2.67521 2.68010 2.65464 2.06892 2.66336 2.07002 2.07211 2.08962 2.08799 2.08637 2.08648 2.08785 2.08993 2.08971 2.08855 2.08743 2.08764 2.08859 2.08974 1.86352 1.87338 1.74445 2.08094 1.97007 1.89785 1.93307 1.93113 1.90940 1.95003 1.87079 1.86689 2.20054 2.10121 1.98135 1.94676 1.94345 1.87144 1.93678 1.88081 1.88104 2.10736 2.12538 2.05044 2.10707 1.97277 2.20333 2.06946 2.11861 2.09509 2.13526 2.06323 2.08466 2.12618 2.07571 2.08128 1.95293 1.91313 1.93605 1.88048 1.89309 1.88611 1.93951 1.91557 1.94751 1.88571 1.89102 1.88253 1.94127 1.92455 1.94491 1.87810 1.88284 1.88990 1.94493 1.92562 1.93840 1.88994 1.88301 1.87977 1.21917 -1.92837 -0.75441 2.38123 -3.10452 0.03112 -2.08766 1.03941 2.02324 -1.13288 -0.02924 3.09783 -1.09749 3.10063 1.01918 1.06401 -1.02106 -3.10251 3.10387 1.01880 -1.06264 -1.03494 -3.11963 1.07776 3.08566 1.00097 -1.08482 1.04343 -1.04126 -3.12705 -0.05082 3.09756 3.10444 -0.03037 -3.11308 0.01914 0.01571 -3.13526 1.05604 -2.08831 -1.11811 2.02072 3.11134 -0.03301 -1.11436 3.08666 0.98734 1.06352 -1.01864 -3.11796 3.11917 1.03701 -1.06231 -0.99764 -3.09774 1.10234 3.10579 1.00569 -1.07741 1.05028 -1.04982 -3.13292 3.13143 -0.00265 -0.00752 3.14158 3.13909 0.00392 -0.00517 -3.14034 -3.10806 0.02613 0.02719 -3.12181 0.00062 3.13578 -3.13149 0.00367 0.00008 0.00002 -0.00002 -0.00019 -0.00005 -0.00004 0.00003 0.00001 -0.00007 -0.00002 -0.00007 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00005 0.00003 0.00006 -0.00006 0.00005 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00012 0.00010 0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00010 0.00008 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00005 -0.00005 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00006 0.00006 0.00016 0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00007 0.00001 -0.00005 -0.00008 0.00005 0.00002 0.00001 -0.00004 -0.00001 -0.00007 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00017 -0.00001 0.00012 0.00001 -0.00006 0.00001 0.00002 0.00016 -0.00018 0.00005 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0.00016 0.00017 0.00006 0.00007 -0.00016 -0.00001 -0.00022 -0.00007 0.00022 -0.00006 -0.00010 -0.00068 -0.00014 -0.00014 0.00016 -0.00001 -0.00002 -0.00013 -0.00019 -0.00001 0.00012 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00009 -0.00001 -0.00002 -0.00005 0.00000 -0.00003 -0.00007 -0.00005 0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00001 -0.00021 -0.00024 0.00026 0.00028 -0.00027 0.00016 0.00039 -0.00014 0.00006 -0.00029 0.00006 -0.00008 -0.00034 0.00024 0.00011 0.00031 -0.00018 0.00003 -0.00016 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00016 0.00026 -0.00010 0.00004 -0.00010 0.00006 -0.00005 0.00004 0.00001 0.00000 0.00004 -0.00004 -0.00018 0.00013 0.00012 -0.00004 0.00002 -0.00004 0.00017 -0.00010 -0.00029 -0.00008 0.00019 0.00012 0.00008 -0.00009 0.00002 -0.00006 0.00006 -0.00002 0.00000 -0.00003 -0.00013 0.00002 0.00005 0.00010 -0.00116 -0.00090 -0.00096 -0.00070 -0.00126 -0.00100 -0.00070 0.00057 -0.00050 0.00076 -0.00035 0.00091 0.00124 0.00133 0.00122 0.00113 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-0.00020 4.60623 3.05940 3.05821 3.60138 2.89554 2.93193 2.93375 2.08500 2.66723 2.68861 2.89074 2.93257 2.93335 2.09500 2.67521 2.68008 2.65463 2.06893 2.66338 2.07001 2.07210 2.08958 2.08796 2.08636 2.08642 2.08782 2.08999 2.08969 2.08852 2.08740 2.08760 2.08856 2.08975 1.86330 1.87317 1.74453 2.08121 1.96992 1.89801 1.93340 1.93100 1.90948 1.94990 1.87067 1.86685 2.20031 2.10138 1.98144 1.94692 1.94321 1.87155 1.93665 1.88086 1.88111 2.10733 2.12537 2.05048 2.10695 1.97295 2.20327 2.06945 2.11854 2.09517 2.13519 2.06331 2.08465 2.12616 2.07576 2.08125 1.95294 1.91318 1.93608 1.88041 1.89311 1.88607 1.93960 1.91554 1.94733 1.88564 1.89110 1.88266 1.94139 1.92447 1.94491 1.87806 1.88287 1.88989 1.94491 1.92558 1.93834 1.88996 1.88303 1.87986 1.21820 -1.92917 -0.75513 2.38068 -3.10563 0.03018 -2.08781 1.04138 2.02310 -1.13089 -0.02930 3.09989 -1.09689 3.10127 1.01982 1.06458 -1.02044 -3.10189 3.10427 1.01925 -1.06220 -1.03564 -3.12028 1.07709 3.08472 1.00008 -1.08573 1.04273 -1.04191 -3.12772 -0.04967 3.09852 3.10359 -0.03140 -3.11417 0.01822 0.01648 -3.13431 1.05544 -2.08991 -1.11847 2.01936 3.11096 -0.03439 -1.11435 3.08671 0.98746 1.06323 -1.01890 -3.11814 3.11892 1.03680 -1.06245 -0.99809 -3.09818 1.10186 3.10541 1.00532 -1.07782 1.04987 -1.05022 -3.13337 3.13072 -0.00317 -0.00727 -3.14116 3.13960 0.00438 -0.00564 -3.14086 -3.10769 0.02631 0.02774 -3.12145 0.00055 3.13575 -3.13173 0.00347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000029 0.005857 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.031670e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 5 5 6 6 7 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 9 6 13 14 17 9 11 8 15 16 18 10 12 10 19 12 20 21 22 23 24 25 26 27 28 29 30 31 32 33 2.4374 1.619 1.6184 1.906 1.5323 1.5516 1.5524 1.1033 1.4114 1.4228 1.5298 1.5519 1.5522 1.1086 1.4157 1.4182 1.4048 1.0948 1.4094 1.0954 1.0965 1.1058 1.1049 1.1041 1.1041 1.1048 1.1059 1.1058 1.1052 1.1046 1.1047 1.1052 1.1058 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 3 3 4 6 6 6 13 13 14 5 5 9 8 8 8 15 15 16 7 7 10 2 2 6 8 8 9 6 6 12 8 8 11 5 5 5 22 22 23 5 5 5 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 9 4 9 9 13 14 17 14 17 17 9 11 11 15 16 18 16 18 18 10 12 12 6 10 10 9 19 19 12 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 106.7716 107.3367 99.9494 119.229 112.8765 108.7389 110.7568 110.6458 109.4006 111.7284 107.1884 106.9647 126.0819 120.3906 113.5229 111.5414 111.3516 107.2257 110.9695 107.7625 107.7754 120.743 121.775 117.4818 120.726 113.0314 126.2416 118.5713 121.3874 120.0399 122.3412 118.2144 119.4423 121.821 118.9292 119.2488 111.8946 109.6144 110.9272 107.7437 108.4663 108.066 111.126 109.7538 111.5843 108.0433 108.3476 107.8611 111.2267 110.2688 111.4354 107.6073 107.8788 108.2833 111.4366 110.3299 111.0624 108.2858 107.8885 107.7029 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1 1 3 3 4 4 13 13 14 14 17 17 6 6 6 14 14 14 17 17 17 6 6 6 13 13 13 17 17 17 5 5 11 11 5 5 9 9 15 15 16 16 18 18 8 8 8 16 16 16 18 18 18 8 8 8 15 15 15 18 18 18 7 7 12 12 7 7 10 10 2 2 6 6 6 6 20 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 9 9 9 9 9 9 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 11 11 11 11 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 6 10 6 10 6 10 9 11 9 11 9 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 10 2 10 12 20 12 20 10 12 10 12 10 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 19 9 19 11 21 11 21 8 19 8 19 8 21 8 69.8535 -110.4875 -43.2247 136.4342 -177.876 1.7829 -119.6139 59.5539 115.9228 -64.9094 -1.6754 177.4924 -62.8815 177.6528 58.3947 60.9632 -58.5026 -177.7606 177.8389 58.3732 -60.8849 -59.2976 -178.7415 61.7514 176.7952 57.3513 -62.1558 59.7843 -59.6597 -179.1668 -2.9119 177.4772 177.871 -1.7399 -178.3666 1.0964 0.8999 -179.6371 60.5067 -119.6512 -64.0631 115.779 178.2668 -1.8911 -63.8482 176.8528 56.5705 60.9354 -58.3635 -178.6459 178.7154 59.4164 -60.8659 -57.1603 -177.4876 63.1596 177.9489 57.6216 -61.7312 60.1768 -60.1505 -179.5032 179.4177 -0.152 -0.431 -180.0007 179.8567 0.2245 -0.2963 -179.9285 -178.0785 1.4972 1.558 -178.8663 0.0356 179.6667 -179.421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.64519999999987 AuxInfo=1/0/N:15,16,13,14,12,11,10,7,5,8,6,9,1,3,4,2/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:33ClSO1O1CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;;s7;s2s6;s8s9;s6;s8s11;s5;s5;s7;s7;s5;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.125527 0.000000 2.836004 1.430204 0.000000 2.843227 1.431015 2.488035 0.000000 3.668996 3.205326 2.991791 4.597309 0.000000 3.550430 2.752456 3.156730 3.912318 1.519875 0.000000 6.070860 5.166757 6.311363 5.091995 5.874021 4.355769 0.000000 4.904456 3.960427 5.007980 4.226095 4.357524 2.838929 1.516876 0.000000 2.933342 1.705544 2.627433 2.595575 2.574978 1.403339 3.840503 2.443873 0.000000 3.785659 2.641271 3.801847 2.840675 3.858366 2.438321 2.537107 1.392651 1.410634 0.000000 4.717731 4.027989 4.537266 5.002827 2.517838 1.411331 3.816148 2.428834 2.415017 2.777762 0.000000 5.283629 4.499540 5.294799 5.132302 3.811501 2.442076 2.536601 1.408718 2.798303 2.407364 1.389023 0.000000 3.661261 4.050649 4.000683 5.423505 1.532895 2.486286 6.512938 5.049676 3.491992 4.663755 3.137281 4.395570 0.000000 5.172076 4.428165 3.947668 5.760600 1.533591 2.515682 6.554887 5.091250 3.700681 4.834986 2.968928 4.291559 2.536875 0.000000 5.961399 5.478158 6.798998 5.206887 6.578191 5.102296 1.533134 2.505651 4.406206 3.096025 4.735863 3.577688 6.979990 7.504674 0.000000 6.781212 5.487974 6.533277 5.154619 6.584615 5.102470 1.533267 2.506670 4.405322 3.095373 4.741362 3.584476 7.475726 7.136396 2.532791 0.000000 3.265835 2.692486 2.083618 4.107096 1.126877 2.193826 6.405215 4.908604 2.713162 4.115327 3.455739 4.627384 2.161748 2.142544 7.036538 6.960987 0.000000 6.902647 6.075502 7.145116 6.137207 6.305235 4.828953 1.121727 2.156919 4.600766 3.440573 3.977877 2.590217 6.862653 6.821675 2.158838 2.158861 6.981455 0.000000 3.929406 2.752444 4.036158 2.370387 4.746533 3.430906 2.735917 2.153027 2.174928 1.099309 3.877067 3.404186 5.541995 5.779914 2.959496 2.957907 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7.391237 8.277814 6.790223 7.610524 8.684287 7.842159 0.000000 7.529012 6.671234 8.089645 6.165085 7.780761 6.283571 2.195037 3.504020 5.505179 4.163912 5.810770 4.544012 8.270827 8.694087 1.105216 2.792973 8.144933 2.498405 3.950888 6.652316 4.599644 8.205736 9.358979 7.887679 8.642811 9.736369 8.633479 1.784308 0.000000 6.246434 5.809621 7.281199 5.632691 6.538201 5.132897 2.209405 2.794030 4.525400 3.419165 4.684126 3.606706 6.798562 7.616213 1.104623 3.527522 6.935040 2.525117 3.499366 5.482930 3.787295 6.726872 7.879051 6.312304 7.754868 8.594792 7.573465 1.786917 1.791003 0.000000 7.674833 5.829317 6.642513 5.628242 6.569474 5.138995 2.209822 2.795262 4.551314 3.470791 4.648496 3.556015 7.588566 6.847285 3.527405 1.104730 7.013108 2.521216 3.591223 5.433279 3.703558 7.513927 8.586604 7.704379 6.428036 7.940756 6.704322 3.852589 3.804178 4.387787 0.000000 8.256537 6.670884 7.751444 6.149280 7.792716 6.283284 2.196151 3.502966 5.511125 4.181666 5.794707 4.523022 8.661631 8.309172 2.788114 1.105234 8.178296 2.504708 3.987839 6.631094 4.566144 8.596412 9.714055 8.578252 7.977050 9.403234 8.202279 3.153812 2.567009 3.804014 1.791133 0.000000 6.841390 5.064628 6.119297 4.438919 6.651718 5.209570 2.205933 2.837357 4.198897 2.922318 5.102643 4.103741 7.682766 7.227848 2.832590 1.105843 6.856044 3.097351 2.495561 6.087509 4.567007 7.821043 8.675845 7.593904 6.803420 8.280803 7.331296 2.654443 3.170561 3.852025 1.787127 1.785423 0.000000 0.5191967 0.2998894 0.2369815 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 46745 LenC2= 8594 LenP2D= 27009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.03D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1474.14855945646 -1474.06560979912 0.082949657336 -1474.64372837864 -0.578118579512 -1474.75067621985 -0.106947841213 -1474.83065952359 -0.079983303740 -1474.83423593738 -0.003576413787 -1474.83497278579 -0.000736848417 -1474.83528031346 -0.000307527672 -1474.83529981530 -0.000019501832 -1474.83530336767 -0.000003552377 -1474.83556222418 -0.000258856507 -1474.83556270508 -0.000000480903 -1474.83556259321 0.000000111874 -1474.83556274160 -0.000000148396 -1474.83556274859 -0.000000006989 -1474.83556275007 -0.000000001481 -1474.83556275023 -0.000000000160 -1474.83556275025 -0.000000000012 -1474.83556275029 -0.000000000049 -1474.83556275 19 1.471427630131e+03 -6.369600234665e+03 1.975536794642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36909284e+00 2.07014915e+00 -7.60656706e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023672174 -0.003629201 0.073628777 -0.027300432 0.085895878 0.067158201 0.171075202 0.009644767 -0.117371842 -0.126109855 -0.160252456 -0.022788648 0.011484256 -0.011288258 -0.003907888 0.016346097 0.003053160 -0.003625750 -0.003247697 0.006484544 -0.000095976 -0.008327052 0.010377186 0.000002539 -0.052033878 0.057545547 -0.000959560 -0.002697701 -0.016530692 0.000196181 0.006105361 0.001920265 0.000180757 -0.005550616 0.002201495 0.000783357 0.005316413 -0.000984502 0.008742131 0.004147931 0.001434223 -0.004976139 -0.003605133 -0.000796055 0.005707454 -0.004360407 -0.000568120 -0.004970431 -0.009074510 0.012655736 0.004266411 0.005165622 -0.006479338 -0.000277020 0.002579909 0.001357758 0.000154193 0.001335845 0.000998217 -0.000304872 -0.002630956 0.001704298 0.000185123 -0.004079962 0.006704760 0.000508819 0.005737209 0.001068655 -0.001326623 -0.001235215 -0.002222317 0.001796588 -0.002294605 -0.001516443 -0.004947408 0.004988755 0.000113598 0.000913172 -0.002274316 0.006199758 0.001700668 0.002845391 -0.005600591 -0.001372061 -0.006518854 -0.000033296 -0.000434851 0.002070354 0.002974747 0.004724827 0.001838271 0.003216730 -0.004938957 -0.006359364 -0.000084882 0.000844097 0.002991764 -0.005565171 0.000804731 0.171075202 0.033647224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1474.93328800893 -1474.93343322012 -0.000145211193 -1474.93336943832 0.000063781800 -1474.93343153531 -0.000062096988 -1474.93343583124 -0.000004295932 -1474.93363362529 -0.000197794047 -1474.93363115972 0.000002465565 -1474.93363403229 -0.000002872564 -1474.93363411047 -0.000000078184 -1474.93363416175 -0.000000051276 -1474.93363416528 -0.000000003535 -1474.93363416680 -0.000000001512 -1474.93363416686 -0.000000000066 -1474.93363416687 -0.000000000004 -1474.93363417 14 1.469387552537e+03 -6.236688014349e+03 1.910805503268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.685847 -88.319153 -18.809148 -18.808760 -9.987334 -9.959352 -9.947213 -9.946417 -9.939512 -9.939103 -9.931639 -9.927726 -9.900385 -9.899772 -9.895765 -9.894310 -9.163159 -7.910882 -6.988751 -6.975973 -6.975729 -5.931216 -5.928774 -5.927627 -1.006209 -0.919427 -0.829105 -0.767543 -0.741065 -0.728202 -0.714909 -0.683331 -0.647564 -0.630330 -0.625709 -0.599706 -0.567138 -0.540759 -0.533176 -0.477187 -0.467153 -0.450100 -0.443103 -0.429252 -0.420212 -0.414084 -0.405204 -0.392858 -0.392309 -0.383418 -0.379889 -0.356592 -0.354259 -0.351610 -0.339733 -0.322118 -0.317029 -0.314061 -0.309049 -0.306672 -0.303864 -0.287613 -0.283963 -0.277418 -0.273879 -0.267028 -0.257595 -0.256326 -0.244420 -0.184173 -0.098574 -0.073259 -0.057980 -0.023256 -0.010856 0.059260 0.070762 0.076438 0.087786 0.096931 0.102265 0.106691 0.111367 0.115249 0.125358 0.130091 0.138317 0.151565 0.151945 0.158842 0.163455 0.171079 0.175969 0.178362 0.184088 0.185704 0.194214 0.201175 0.204058 0.207967 0.210431 0.235880 0.248143 0.257693 0.261931 0.264349 0.268726 0.278550 0.286130 0.300343 0.305693 0.317725 0.322747 0.326557 0.344779 0.356439 0.361687 0.362356 0.370021 0.374344 0.386262 0.392880 0.404808 0.414776 0.423648 0.425021 0.437580 0.439276 0.444539 0.464660 0.480400 0.496323 0.519786 0.526292 0.535737 0.546471 0.559619 0.571883 0.593894 0.603786 0.618487 0.625437 0.642327 0.660206 0.672690 0.705306 0.714306 0.732221 0.740900 0.749453 0.781680 0.791149 0.812253 0.819492 0.844361 0.860534 0.872133 0.913316 0.935616 0.939928 0.950289 0.958422 0.986319 1.020886 1.050154 1.061238 1.071377 1.089799 1.098767 1.104615 1.110149 1.113531 1.117533 1.127702 1.155865 1.172617 1.194099 1.209399 1.218198 1.232912 1.304261 1.343738 1.353509 1.393291 1.447275 1.516624 5.034402 5.049279 5.087189 5.888799 5.902416 5.929346 7.313511 8.558796 22.293510 22.514121 22.542456 22.557411 22.597177 22.607701 22.619495 22.658191 22.667194 22.672320 22.702057 22.774251 41.368542 41.402967 191.546749 217.410881 137.017395 121.098004 29.118367 29.118004 15.952196 15.954633 15.954850 15.952690 15.953918 15.954157 15.958695 15.958365 15.957049 15.957055 15.956947 15.956912 21.399904 18.406169 20.481542 20.498438 20.498778 17.467682 17.474234 17.477697 2.657789 2.886626 1.523309 1.478463 1.952468 1.707308 2.533435 1.632125 2.582888 1.350849 1.351679 1.445595 1.792739 1.398825 1.513934 1.512168 1.330974 1.562350 2.132817 2.346900 1.298921 1.249717 1.105968 1.100819 1.033995 1.172733 1.052234 1.039969 1.379966 0.997699 1.071231 1.285920 1.180425 1.338604 1.220981 1.222988 1.363375 2.288813 2.244616 2.210918 1.693823 2.087787 2.100476 2.360862 1.374011 3.043592 2.489755 1.494011 2.314370 2.885442 2.811458 1.766192 1.111013 1.204854 1.150252 0.976868 1.137515 1.085335 1.198566 1.200303 1.248421 1.088591 0.941061 1.182331 1.300026 1.041190 1.482866 1.049859 1.026339 0.995941 1.107202 1.125308 1.441964 1.138616 1.235869 1.315238 1.164669 1.321615 1.438866 1.447942 1.478834 1.430761 1.524133 1.615053 1.516369 1.519903 1.813811 1.139313 1.150009 1.785305 2.013816 1.797599 1.605571 1.684506 2.132241 2.187675 2.216605 2.340138 2.255428 2.122252 2.809641 2.517919 1.930638 2.309993 1.890030 2.150277 2.179204 1.771498 2.317514 2.409616 2.064650 2.551918 1.754914 2.422285 3.122979 3.138174 2.492228 2.459264 2.463694 2.042803 2.209479 2.908169 2.810166 3.044387 2.487081 2.540109 2.592946 2.660416 2.808355 2.860054 2.858879 2.964985 3.134723 2.869272 3.149393 2.880744 2.953956 3.205422 2.872476 2.919556 2.666180 2.782677 2.877770 2.837222 2.585423 2.666707 2.702308 2.740289 2.884042 2.608263 2.893155 3.233207 2.740686 2.643268 2.638815 2.655953 3.043029 3.720720 3.028336 3.600095 3.398928 4.283133 13.856171 13.843621 13.874429 16.516849 16.518566 16.540783 29.715837 34.693300 57.408090 57.414729 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-0.06120 0.01826 -0.22194 0.42649 -0.08232 -0.05278 0.17371 -0.25716 -0.03789 0.19789 0.12110 -0.25615 0.11962 0.05776 -0.05635 0.12627 0.09556 -0.06075 -0.12417 0.01658 -0.07938 -0.27759 -0.48708 0.62366 -0.25602 1.06100 0.43636 -0.69327 -0.08653 -0.44648 -0.57478 -0.34229 -0.16392 -0.59839 -1.15050 -1.01015 0.03354 -0.15259 1.09571 -0.54297 -0.50525 -0.44344 0.30517 1.25389 -0.34468 0.07936 0.22654 -0.03814 -0.12780 0.15428 0.01339 0.02780 -0.25219 -0.03087 -0.00127 0.02052 0.00648 0.00248 0.00160 -0.07000 -0.01313 -0.02938 -0.01690 0.05601 -0.01665 0.07953 -0.12550 -0.02007 0.04372 -0.00114 -0.01487 -0.04964 -0.02601 -0.00284 -0.01022 -0.01348 -0.00283 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74387 1.22397 0.97446 1.01309 1.08510 0.94411 1.79855 1.80159 1.78553 0.22906 0.22856 0.23079 0.85313 0.89546 0.67516 0.97028 1.02629 0.73746 0.74110 1.22728 0.97885 1.00476 1.14744 0.66840 1.79624 1.79701 1.79654 0.20887 0.20884 0.21060 0.69331 0.70392 0.67426 0.34707 0.40736 0.53751 1.13291 0.85883 0.98863 1.01607 1.00492 1.25866 0.97722 0.36747 0.49558 0.35637 1.13290 0.85881 0.98959 1.00987 1.04817 1.02087 1.17673 0.38723 0.37784 0.46471 1.17430 0.81407 0.72153 0.61243 0.83475 0.92726 0.86401 0.08412 0.17125 0.03863 1.17443 0.81382 0.75941 0.40518 0.93277 0.88730 0.74916 -0.14071 -0.43598 0.16892 1.17432 0.81408 0.72230 0.61280 0.84539 0.91261 0.86211 0.08744 0.17274 0.03997 1.17445 0.81391 0.75955 0.41389 0.91207 0.90753 0.74862 -0.16376 -0.36091 0.20012 1.17449 0.81359 0.74173 0.75887 0.88463 0.79380 0.87169 0.11434 -0.00903 0.27677 1.17433 0.81387 0.74930 0.58596 0.89681 0.96865 0.76318 0.05768 0.17886 0.21811 1.17437 0.81397 0.75311 0.55974 0.92136 0.93165 0.76239 0.06775 0.15529 0.24028 1.17440 0.81396 0.75287 0.58050 0.92927 0.93249 0.74594 0.16659 0.15432 0.24032 1.17426 0.81432 0.72585 0.69577 0.91925 0.90561 0.87737 0.21610 0.20013 0.15801 1.17426 0.81432 0.72651 0.69402 0.91973 0.90011 0.88096 0.21715 0.19459 0.16427 1.17426 0.81433 0.72588 0.69633 0.91861 0.90017 0.88280 0.21388 0.19326 0.16687 1.17427 0.81433 0.72611 0.69495 0.91616 0.91121 0.87341 0.21132 0.21264 0.15125 0.51411 0.23365 0.51713 0.26828 0.50555 0.19332 0.51422 0.23924 0.51466 0.24110 0.51216 0.28491 0.50996 0.26535 0.50901 0.24766 0.50974 0.25040 0.50997 0.26440 0.51178 0.28236 0.51087 0.26972 0.51027 0.26953 0.51042 0.26057 0.51060 0.26204 0.51029 0.26904 0.51072 0.26897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl S O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.216467 0.850621 -0.456669 -0.466721 -0.242345 0.685682 -0.243776 0.594548 -0.420875 -0.406758 -0.379903 -0.490670 -0.686676 -0.685926 -0.686391 -0.685642 0.252235 0.214590 0.301122 0.246540 0.244231 0.202928 0.224683 0.243332 0.239861 0.225628 0.205860 0.219416 0.220200 0.229007 0.227359 0.220670 0.220307 0.00000 -1.58811290e+00 2.34181741e+00 -4.65981550e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0366 5.9523 -0.1184 7.1929 -106.1150 -119.5695 -118.0136 8.5574 -0.1121 0.4145 8.4510 -5.0034 -3.4476 8.5574 -0.1121 0.4145 -113.8665 144.3239 -35.5530 -40.3032 55.8470 -7.5416 -32.8192 35.0511 -8.7504 -0.5029 -3793.6259 -2090.8344 -820.1674 161.3631 -82.6497 106.8672 63.8366 -87.7444 68.4012 -1009.7973 -827.2572 -503.3952 18.8718 -32.8853 50.2922 0 -1474.9336342 8.066E-9 4.213E-5 6.2831048,-3.7199277,-2.5631771,6.3621837,-0.0833599,0.3081937 C01 [X(C12H17Cl1O2S1)] -1.5881129 2.3418174 -0.0465982 @ 0.000043211 -0.000005221 0.000078567 -0.000179587 0.000136336 -0.000116824 0.000043381 0.000040809 0.000030696 0.000020000 0.000000730 0.000076598 -0.000100894 -0.000029606 0.000037528 -0.000004496 0.000018495 0.000138153 0.000069125 0.000017286 0.000039016 -0.000051222 -0.000007834 0.000023676 0.000112007 -0.000111211 -0.000069528 0.000026408 -0.000014952 -0.000013289 0.000020897 -0.000002468 -0.000046795 -0.000032388 -0.000015029 -0.000034116 0.000020504 -0.000018568 -0.000033077 0.000036728 -0.000009267 -0.000045692 -0.000002417 -0.000008783 -0.000026852 -0.000001553 -0.000023805 -0.000034450 -0.000001762 -0.000007376 0.000000371 -0.000009795 0.000012519 -0.000003122 -0.000016339 0.000005792 0.000012494 -0.000013399 0.000001590 -0.000018394 0.000009723 0.000000650 -0.000010206 0.000006090 -0.000018413 -0.000010277 -0.000014903 0.000016106 0.000010613 0.000008550 0.000012964 -0.000002366 0.000028648 0.000010577 0.000016051 -0.000013034 -0.000007646 -0.000001155 -0.000021485 0.000009832 0.000005881 -0.000014626 0.000010955 0.000010022 0.000016762 0.000001449 -0.000009198 -0.000010895 0.000001282 -0.000016648 -0.000002883 -0.000014265 0.000010381 0.000017671 -0.000002954 -0.000000320 0.000011974 0.000000023 0.000002261 243.64519999999987 AuxInfo=1/0/N:15,16,13,14,12,11,10,7,5,8,6,9,3,4,2;1/E:(1,2)(3,4)(13,14);/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1,15.3;/rA:33Cl0S3O1O1CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s7;s2s6;s8s9;s6;s8s11;s5;s5;s7;s7;s5;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000222488 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.64519999999987 0 1 AuxInfo=1/0/N:15,16,13,14,12,11,10,7,5,8,6,9,3,4,2;1/E:(1,2)(3,4)(13,14);/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1,15.3;/rA:33Cl0S3O1O1CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s7;s2s6;s8s9;s6;s8s11;s5;s5;s7;s7;s5;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10434.inp" -scrdir="/scratch/" chk=000222488-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000076 0.103354 0.028843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774880e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.5613504961 210 476 210 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.64519999999987 AuxInfo=1/0/N:15,16,13,14,12,11,10,7,5,8,6,9,3,4,2;1/E:(1,2)(3,4)(13,14);/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1,15.3;/rA:33Cl0S3O1O1CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s7;s2s6;s8s9;s6;s8s11;s5;s5;s7;s7;s5;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437420 0.000000 3.292327 1.618965 0.000000 3.303176 1.618357 2.792649 0.000000 3.742098 3.312791 3.252038 4.871827 0.000000 3.810721 2.893834 3.415371 4.176309 1.532309 0.000000 6.560261 5.320498 6.525158 5.195661 5.979424 4.448124 0.000000 5.363075 4.120285 5.240844 4.385145 4.449775 2.918318 1.529809 0.000000 3.343563 1.906043 2.941640 2.869496 2.624430 1.411445 3.837833 2.424804 0.000000 4.228882 2.775159 4.025928 2.985514 3.937992 2.511963 2.560968 1.415660 1.404776 0.000000 5.022736 4.168882 4.767981 5.230991 2.564782 1.422781 3.878556 2.470967 2.370542 2.815265 0.000000 5.668733 4.643408 5.512858 5.315738 3.876263 2.481159 2.576188 1.418246 2.742096 2.422507 1.409392 0.000000 4.003669 4.417444 4.547090 5.936941 1.551584 2.537828 6.650897 5.174907 3.678326 4.855401 3.107684 4.415637 0.000000 5.144193 4.313608 3.772298 5.827006 1.552412 2.536811 6.694268 5.210345 3.651563 4.860765 3.153003 4.467683 2.569208 0.000000 6.477471 5.646135 7.075608 5.274009 6.703940 5.220848 1.551880 2.547949 4.436538 3.131398 4.834076 3.655349 7.199639 7.669138 0.000000 7.311709 5.651148 6.692422 5.264183 6.716789 5.219573 1.552243 2.545375 4.446139 3.158549 4.810857 3.624310 7.641687 7.229502 2.557720 0.000000 3.040751 2.713826 2.429271 4.331808 1.103345 2.165299 6.454019 4.947045 2.732082 4.135328 3.463852 4.644881 2.153273 2.151024 7.052042 7.091226 0.000000 7.347699 6.211847 7.341976 6.235873 6.386019 4.891185 1.108601 2.138638 4.563218 3.441322 4.017195 2.609334 6.923767 6.993930 2.164954 2.165441 7.008306 0.000000 4.349816 2.816657 4.189867 2.404817 4.794590 3.481451 2.793882 2.194808 2.170686 1.094826 3.909202 3.432183 5.742981 5.739792 3.014598 3.070448 4.796282 3.847392 0.000000 5.701122 5.055095 5.454052 6.239487 2.739228 2.167458 4.744491 3.453645 3.372660 3.910484 1.095406 2.168883 2.937180 3.006936 5.726004 5.695956 3.801470 4.683725 5.004562 0.000000 6.686600 5.739669 6.576892 6.366557 4.732266 3.461832 2.775247 2.172158 3.838501 3.417451 2.167696 1.096511 5.096782 5.166154 3.895089 3.847947 5.598061 2.344629 4.346512 2.483597 0.000000 4.950262 5.219890 5.424470 6.677098 2.215794 2.837338 6.552274 5.146164 4.133849 5.130580 2.868831 4.140836 1.105781 2.853204 7.184522 7.622309 3.093423 6.647174 6.118561 2.353223 4.610218 0.000000 4.406968 5.017407 4.865399 6.592809 2.186146 3.492185 7.733992 6.243457 4.583781 5.844199 4.137486 5.483814 1.104914 2.798323 8.281338 8.677239 2.469758 8.016344 6.683836 3.862387 6.144477 1.785578 0.000000 3.343080 4.256142 4.692908 5.655915 2.202293 2.786188 6.499480 5.092114 3.624117 4.696407 3.408126 4.517574 1.104059 3.531120 6.813147 7.597898 2.505722 6.833389 5.487768 3.452679 5.237873 1.793070 1.787845 0.000000 5.379812 4.072133 3.317838 5.460549 2.205587 2.794996 6.590075 5.167939 3.586779 4.717418 3.492789 4.619735 3.532265 1.104119 7.650183 6.891050 2.498756 6.970342 5.492132 3.567348 5.368988 3.878193 3.799257 4.380312 0.000000 5.474428 4.938907 4.166720 6.507017 2.188616 3.492886 7.771882 6.273600 4.568482 5.853586 4.167108 5.522354 2.791552 1.104841 8.694259 8.319048 2.477652 8.074949 6.688261 3.906062 6.195994 3.167871 2.565431 3.798828 1.787577 0.000000 5.948461 5.116361 4.752495 6.560832 2.212751 2.822312 6.578624 5.164330 4.093269 5.117769 2.904062 4.180879 2.858298 1.105943 7.658645 7.167120 3.089580 6.704438 6.097396 2.431763 4.673378 2.698345 3.192166 3.875997 1.791912 1.786986 0.000000 5.916086 5.069466 6.562104 4.458630 6.651100 5.223260 2.207680 2.848575 4.200131 2.902290 5.136811 4.141807 7.239211 7.696085 1.105827 2.828539 6.826717 3.098284 2.432001 6.128056 4.616109 7.391237 8.277814 6.790223 7.610523 8.684287 7.842159 0.000000 7.529011 6.671234 8.089644 6.165085 7.780761 6.283571 2.195037 3.504020 5.505179 4.163912 5.810771 4.544011 8.270827 8.694087 1.105216 2.792973 8.144933 2.498404 3.950889 6.652315 4.599643 8.205736 9.358978 7.887678 8.642811 9.736368 8.633478 1.784308 0.000000 6.246434 5.809622 7.281199 5.632691 6.538200 5.132897 2.209404 2.794029 4.525400 3.419165 4.684126 3.606705 6.798561 7.616213 1.104623 3.527521 6.935039 2.525116 3.499366 5.482929 3.787295 6.726872 7.879051 6.312304 7.754868 8.594791 7.573464 1.786917 1.791002 0.000000 7.674833 5.829317 6.642512 5.628242 6.569474 5.138995 2.209822 2.795262 4.551314 3.470790 4.648496 3.556014 7.588566 6.847284 3.527404 1.104730 7.013108 2.521215 3.591223 5.433279 3.703558 7.513927 8.586603 7.704378 6.428036 7.940756 6.704322 3.852588 3.804178 4.387786 0.000000 8.256537 6.670884 7.751443 6.149280 7.792716 6.283284 2.196151 3.502966 5.511124 4.181665 5.794708 4.523021 8.661631 8.309171 2.788113 1.105234 8.178295 2.504708 3.987839 6.631093 4.566144 8.596412 9.714055 8.578251 7.977050 9.403234 8.202279 3.153811 2.567009 3.804013 1.791133 0.000000 6.841390 5.064628 6.119296 4.438919 6.651718 5.209570 2.205933 2.837357 4.198897 2.922317 5.102643 4.103741 7.682765 7.227848 2.832590 1.105844 6.856043 3.097351 2.495561 6.087509 4.567007 7.821043 8.675844 7.593903 6.803420 8.280803 7.331296 2.654442 3.170562 3.852024 1.787127 1.785424 0.000000 C12H17ClO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.64519999999987 AuxInfo=1/0/N:15,16,13,14,12,11,10,7,5,8,6,9,3,4,2;1/E:(1,2)(3,4)(13,14);/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1,15.3;/rA:33Cl0S3O1O1CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s7;s2s6;s8s9;s6;s8s11;s5;s5;s7;s7;s5;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5191967 0.2998894 0.2369815 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 46745 LenC2= 8594 LenP2D= 27009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.03D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1474.22334903062 -1474.41972641305 -0.196377382431 -1473.30786102459 1.111865388463 -1474.37041297702 -1.062551952430 -1474.73955893838 -0.369145961357 -1474.55768129485 0.181877643529 -1474.54801871389 0.009662580957 -1474.82076241103 -0.272743697142 -1474.86208304587 -0.041320634835 -1474.93171821620 -0.069635170330 -1474.93307175941 -0.001353543210 -1474.93351433597 -0.000442576566 -1474.93357584946 -0.000061513487 -1474.93358255450 -0.000006705044 -1474.93354565452 0.000036899980 -1474.93354501192 0.000000642599 -1474.93354503623 -0.000000024307 -1474.93354578703 -0.000000750800 -1474.93354597806 -0.000000191027 -1474.93354602196 -0.000000043900 -1474.93354602268 -0.000000000719 -1474.93354602282 -0.000000000144 -1474.93354602282 0.000000000005 -1474.93354602284 -0.000000000024 -1474.93354602 24 1.469387795368e+03 -6.236688662722e+03 1.910805970835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139716. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 5.83D+02 1.23D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 7.78D+02 5.04D+00. 99 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 4.18D+00 5.75D-01. 99 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 2.09D-03 5.68D-03. 62 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 2.40D-07 4.08D-05. 8 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 2.10D-11 6.41D-07. 3 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 4.17D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.501 0.953 177.742 5.555 0.903 140.576 447.078 25.350 383.507 30.654 4.914 375.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2209.600S Mon Dec 4 16:46:29 2017 -100.68583 -88.31915 -18.80914 -18.80876 -9.98733 -9.95934 -9.94721 -9.94642 -9.93951 -9.93910 -9.93163 -9.92773 -9.90038 -9.89977 -9.89576 -9.89431 -9.16315 -7.91088 -6.98874 -6.97596 -6.97572 -5.93121 -5.92877 -5.92762 -1.00621 -0.91942 -0.82910 -0.76754 -0.74106 -0.72820 -0.71490 -0.68333 -0.64756 -0.63033 -0.62571 -0.59970 -0.56714 -0.54076 -0.53317 -0.47718 -0.46715 -0.45010 -0.44310 -0.42925 -0.42021 -0.41408 -0.40520 -0.39286 -0.39231 -0.38342 -0.37989 -0.35659 -0.35426 -0.35161 -0.33973 -0.32212 -0.31703 -0.31406 -0.30905 -0.30667 -0.30386 -0.28761 -0.28396 -0.27742 -0.27387 -0.26702 -0.25758 -0.25631 -0.24441 -0.18417 -0.09857 -0.07325 -0.05798 -0.02325 -0.01086 0.05926 0.07076 0.07644 0.08779 0.09693 0.10227 0.10670 0.11137 0.11526 0.12536 0.13009 0.13832 0.15156 0.15194 0.15885 0.16346 0.17109 0.17597 0.17837 0.18409 0.18571 0.19420 0.20118 0.20405 0.20797 0.21043 0.23589 0.24813 0.25768 0.26194 0.26435 0.26873 0.27857 0.28614 0.30035 0.30572 0.31772 0.32275 0.32655 0.34479 0.35642 0.36167 0.36234 0.37002 0.37433 0.38625 0.39287 0.40482 0.41476 0.42365 0.42504 0.43761 0.43930 0.44455 0.46466 0.48038 0.49630 0.51981 0.52630 0.53576 0.54647 0.55956 0.57188 0.59391 0.60381 0.61851 0.62546 0.64234 0.66019 0.67268 0.70533 0.71429 0.73222 0.74089 0.74944 0.78169 0.79115 0.81224 0.81949 0.84437 0.86055 0.87213 0.91332 0.93562 0.93992 0.95030 0.95842 0.98631 1.02090 1.05015 1.06124 1.07139 1.08978 1.09877 1.10461 1.11015 1.11353 1.11754 1.12770 1.15585 1.17254 1.19410 1.20940 1.21820 1.23291 1.30425 1.34371 1.35351 1.39329 1.44729 1.51662 5.03444 5.04926 5.08719 5.88885 5.90244 5.92935 7.31352 8.55880 22.29352 22.51413 22.54246 22.55741 22.59718 22.60770 22.61950 22.65820 22.66720 22.67232 22.70206 22.77426 41.36855 41.40297 191.54676 217.41089 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl S O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.216434 0.850507 -0.456674 -0.466698 -0.242517 0.685734 -0.243817 0.594707 -0.420706 -0.406942 -0.379833 -0.490715 -0.686671 -0.685807 -0.686326 -0.685675 0.252257 0.214579 0.301140 0.246506 0.244210 0.202936 0.224687 0.243326 0.239854 0.225614 0.205841 0.219403 0.220187 0.228996 0.227351 0.220673 0.220309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O O C C C C C C C C C C C C -0.216434 0.850507 -0.456674 -0.466698 0.009740 0.685734 -0.029238 0.594707 -0.420706 -0.105803 -0.133327 -0.246505 -0.015722 -0.014498 -0.017740 -0.017342 0.00000 -1.79289575e+00 2.17642740e+00 2.39665808e-01 2.21501093e+02 9.52928203e-01 1.77742301e+02 5.55523373e+00 9.03118977e-01 1.40576300e+02 -10.5797 -6.3709 -5.4478 -0.0021 0.0020 0.0022 21.9930 30.2484 38.4774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7341 30.0567 38.1653 69.2770 76.0141 112.4367 126.0404 148.2223 166.7166 184.5480 209.7466 211.2951 220.2615 230.5862 237.0635 239.1420 246.6288 265.8037 296.6170 317.3394 359.8761 388.5048 416.2306 430.5629 441.7515 475.6011 479.6815 568.4881 624.8164 649.8234 672.8552 737.9058 789.1021 827.9433 854.0754 888.7099 893.7634 902.8687 920.5026 923.6291 951.0577 957.0246 961.0373 978.4401 989.9574 1057.4708 1065.7054 1111.3875 1114.1472 1119.3748 1150.2368 1171.4162 1210.9702 1217.1958 1262.9798 1291.6683 1296.6437 1306.5349 1351.6361 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